(1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C31H33ClF2N4O4S — CID 11664533

IUPAC(1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3cnc(OCCOc4c(F)ccc(F)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C31H33ClF2N4O4S/c1-17-18(4-3-5-25(17)40-2)16-38(20-6-7-20)30(39)27-21(12-19-13-35-14-24(27)37-19)26-15-36-31(43-26)42-11-10-41-29-23(34)9-8-22(33)28(29)32/h3-5,8-9,15,19-20,24,35,37H,6-7,10-14,16H2,1-2H3/t19-,24-/m1/s1
InChIKeyRJPSVOSGYGEQFI-NTKDMRAZSA-N
MW631.15 g/mol
LogP5.13
Rot. Bonds11

About (1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11664533) has the molecular formula C31H33ClF2N4O4S and a molecular weight of 631.15 g/mol. Its IUPAC name is (1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11664533
Molecular FormulaC31H33ClF2N4O4S
Molecular Weight631.15 g/mol
Exact Mass630.19
IUPAC Name(1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3cnc(OCCOc4c(F)ccc(F)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C31H33ClF2N4O4S/c1-17-18(4-3-5-25(17)40-2)16-38(20-6-7-20)30(39)27-21(12-19-13-35-14-24(27)37-19)26-15-36-31(43-26)42-11-10-41-29-23(34)9-8-22(33)28(29)32/h3-5,8-9,15,19-20,24,35,37H,6-7,10-14,16H2,1-2H3/t19-,24-/m1/s1
InChIKeyRJPSVOSGYGEQFI-NTKDMRAZSA-N
XLogP5.13
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.15
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11664533) is (1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cccc(CN(C(=O)C2=C(c3cnc(OCCOc4c(F)ccc(F)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C.
What is the InChIKey of (1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is RJPSVOSGYGEQFI-NTKDMRAZSA-N. The full InChI is InChI=1S/C31H33ClF2N4O4S/c1-17-18(4-3-5-25(17)40-2)16-38(20-6-7-20)30(39)27-21(12-19-13-35-14-24(27)37-19)26-15-36-31(43-26)42-11-10-41-29-23(34)9-8-22(33)28(29)32/h3-5,8-9,15,19-20,24,35,37H,6-7,10-14,16H2,1-2H3/t19-,24-/m1/s1.
What are the key properties of (1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 631.15 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11664533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).